CID 1990349

3,5-bis((2-(4-morpholinyl)-2-oxoethyl)thio)-4-isothiazolecarbonitrile

Structural Information

Molecular Formula
C16H20N4O4S3
SMILES
C1COCCN1C(=O)CSC2=C(C(=NS2)SCC(=O)N3CCOCC3)C#N
InChI
InChI=1S/C16H20N4O4S3/c17-9-12-15(25-10-13(21)19-1-5-23-6-2-19)18-27-16(12)26-11-14(22)20-3-7-24-8-4-20/h1-8,10-11H2
InChIKey
LUUSAYQHOAEYJT-UHFFFAOYSA-N
Compound name
3,5-bis[(2-morpholin-4-yl-2-oxoethyl)sulfanyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

428.06467 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.07195 192.7
[M+Na]+ 451.05389 199.2
[M-H]- 427.05739 196.5
[M+NH4]+ 446.09849 197.8
[M+K]+ 467.02783 196.1
[M+H-H2O]+ 411.06193 179.6
[M+HCOO]- 473.06287 188.1
[M+CH3COO]- 487.07852 197.7
[M+Na-2H]- 449.03934 188.7
[M]+ 428.06412 186.8
[M]- 428.06522 186.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.